Short-Range Disorder in TeO2 Melt and Glass

Alderman, O. L. G.; Benmore, C. J.; Feller, S.; Kamitsos, E. I.; Simandiras, E. D.; Liakos, D. G.; Jesuit, M.; Boyd, M.; Packard, M.; Weber, R.

doi:10.1021/acs.jpclett.9b03231

Title: Short-Range Disorder in TeO₂ Melt and Glass

Abstract

High-resolution X-ray pair distribution functions for molten and glassy TeO₂ reveal coordination numbers n_TeO ≈ 4. However, distinct from the known α-, β-, and γ-TeO₂ polymorphs, there is considerable short-range disorder such that no clear cutoff distance between bonded and nonbonded interactions exists. We suggest that this is similar to disorder in δ-TeO₂ and arises from a broad distribution of asymmetric Te–O–Te bridges, something that we observe becomes increasingly asymmetric with increasing liquid temperature. Such behavior is qualitatively consistent with existing interpretations of Raman scattering spectra, and equivalent to temperature-induced coordination number reduction, for sufficiently large cutoff radii. Therefore, TeO₂ contains a distribution of local environments that are, furthermore, temperature dependent, making it distinct from the canonical single-oxide glass formers. Furthermore, our results are in good agreement with high-level ab initio cluster calculations.

Authors:

^[1]; Benmore, C. J. ^[2]; Feller, S. ^[3];

^[4]; Simandiras, E. D. ^[4];

^[5]; Jesuit, M. ^[3]; Boyd, M. ^[3]; Packard, M. ^[3]; Weber, R. ^[6]

Materials Development, Inc., Arlington Heights, IL (United States); Rutherford Appleton Lab., Oxon (United Kingdom)
Argonne National Lab. (ANL), Argonne, IL (United States)
Coe College, Cedar Rapids, IA (United States)
National Hellenic Research Foundation, Athens (Greece)
Max-Planck-Inst. für Kohlenforschung, Mülheim an der Ruhr (Germany)
Materials Development, Inc., Arlington Heights, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

Publication Date:: 2019-12-23

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF)

OSTI Identifier:: 1591765

Grant/Contract Number:: AC02-06CH11357; SC0018601; NSF-DMR 1746230; NSRF 2014-2020; MIS 5002409

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry Letters

Additional Journal Information:: Journal Volume: 11; Journal Issue: 2; Journal ID: ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; glass; melt

Citation Formats


                    Alderman, O. L. G., Benmore, C. J., Feller, S., Kamitsos, E. I., Simandiras, E. D., Liakos, D. G., Jesuit, M., Boyd, M., Packard, M., and Weber, R. Short-Range Disorder in TeO2 Melt and Glass.  United States: N. p., 2019. 
Web.  doi:10.1021/acs.jpclett.9b03231.

Copy to clipboard


                    Alderman, O. L. G., Benmore, C. J., Feller, S., Kamitsos, E. I., Simandiras, E. D., Liakos, D. G., Jesuit, M., Boyd, M., Packard, M., & Weber, R. Short-Range Disorder in TeO2 Melt and Glass.  United States.  https://doi.org/10.1021/acs.jpclett.9b03231

Copy to clipboard


                    Alderman, O. L. G., Benmore, C. J., Feller, S., Kamitsos, E. I., Simandiras, E. D., Liakos, D. G., Jesuit, M., Boyd, M., Packard, M., and Weber, R. Mon .  
"Short-Range Disorder in TeO2 Melt and Glass".  United States.  https://doi.org/10.1021/acs.jpclett.9b03231.  https://www.osti.gov/servlets/purl/1591765.

Copy to clipboard


                    
@article{osti_1591765,

  title        = {Short-Range Disorder in TeO2 Melt and Glass},

  author       = {Alderman, O. L. G. and Benmore, C. J. and Feller, S. and Kamitsos, E. I. and Simandiras, E. D. and Liakos, D. G. and Jesuit, M. and Boyd, M. and Packard, M. and Weber, R.},

  abstractNote = {High-resolution X-ray pair distribution functions for molten and glassy TeO2 reveal coordination numbers nTeO ≈ 4. However, distinct from the known α-, β-, and γ-TeO2 polymorphs, there is considerable short-range disorder such that no clear cutoff distance between bonded and nonbonded interactions exists. We suggest that this is similar to disorder in δ-TeO2 and arises from a broad distribution of asymmetric Te–O–Te bridges, something that we observe becomes increasingly asymmetric with increasing liquid temperature. Such behavior is qualitatively consistent with existing interpretations of Raman scattering spectra, and equivalent to temperature-induced coordination number reduction, for sufficiently large cutoff radii. Therefore, TeO2 contains a distribution of local environments that are, furthermore, temperature dependent, making it distinct from the canonical single-oxide glass formers. Furthermore, our results are in good agreement with high-level ab initio cluster calculations.},

  doi          = {10.1021/acs.jpclett.9b03231},

  journal      = {Journal of Physical Chemistry Letters},

  number       = 2,

  volume       = 11,

  place        = {United States},

  year         = {2019},

  month        = {12}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1021/acs.jpclett.9b03231

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 15 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Synthesis, thermal and structural properties of pure TeO2 glass and zinc-tellurite glasses
journal, February 2017

Tagiara, N. S.; Palles, D.; Simandiras, E. D.
Journal of Non-Crystalline Solids, Vol. 457
DOI: 10.1016/j.jnoncrysol.2016.11.033

The Atomic Arrangement in Glass
journal, October 1932

Zachariasen, W. H.
Journal of the American Chemical Society, Vol. 54, Issue 10
DOI: 10.1021/ja01349a006

The structure of densified As2O3 glasses
journal, June 2007

Mei, Q.; Hart, R. T.; Benmore, C. J.
Journal of Non-Crystalline Solids, Vol. 353, Issue 18-21
DOI: 10.1016/j.jnoncrysol.2007.01.044

Terminal Oxygens in Amorphous TeO ₂
journal, June 2013

Barney, Emma R.; Hannon, Alex C.; Holland, Diane
The Journal of Physical Chemistry Letters, Vol. 4, Issue 14
DOI: 10.1021/jz4010637

Short-Range Structure of TeO ₂ Glass
journal, December 2017

Garaga, Mounesha N.; Werner-Zwanziger, U.; Zwanziger, J. W.
The Journal of Physical Chemistry C, Vol. 121, Issue 50
DOI: 10.1021/acs.jpcc.7b08978

Structure of TeO2 glass: Results from 2D 125Te NMR spectroscopy
journal, June 2019

Marple, Maxwell A. T.; Jesuit, Martha; Hung, Ivan
Journal of Non-Crystalline Solids, Vol. 513
DOI: 10.1016/j.jnoncrysol.2019.03.019

Glass-forming ability of TeO ₂ and temperature induced changes on the structure of the glassy, supercooled, and molten states
journal, April 2015

Kalampounias, A. G.; Tsilomelekis, G.; Boghosian, S.
The Journal of Chemical Physics, Vol. 142, Issue 15
DOI: 10.1063/1.4917536

Atomistic simulations of TeO ₂ -based glasses: interatomic potentials and molecular dynamics
journal, January 2014

Gulenko, Anastasia; Masson, Olivier; Berghout, Abid
Phys. Chem. Chem. Phys., Vol. 16, Issue 27
DOI: 10.1039/C4CP01273A

Structure of alkali tellurite glasses from neutron diffraction and molecular orbital calculations
journal, January 2001

Niida, Haruki; Uchino, Takashi; Jin, Jisun
The Journal of Chemical Physics, Vol. 114, Issue 1
DOI: 10.1063/1.1328417

High Nonlinear Optical Properties in TeO ₂ -Based Materials: Localized Hyperpolarisability Approach
journal, March 2007

Noguera, Olivier; Suehara, Shigeru
Ferroelectrics, Vol. 347, Issue 1
DOI: 10.1080/00150190601187542

Glass Structure and Optical Nonlinearities in Thallium(I) Tellurium(IV) Oxide Glasses
journal, September 1999

Jeansannetas, B.; Blanchandin, S.; Thomas, P.
Journal of Solid State Chemistry, Vol. 146, Issue 2
DOI: 10.1006/jssc.1999.8355

Liquid B ₂ O ₃ up to 1700 K: x-ray diffraction and boroxol ring dissolution
journal, October 2015

Alderman, O. L. G.; Ferlat, G.; Baroni, A.
Journal of Physics: Condensed Matter, Vol. 27, Issue 45
DOI: 10.1088/0953-8984/27/45/455104

TeO2 liquid phase: Viscosity measurements and evaluation of the thermal conductivity from crystal growth experiments
journal, November 2008

Veber, P.; Mangin, J.
Materials Research Bulletin, Vol. 43, Issue 11
DOI: 10.1016/j.materresbull.2007.11.018

A Novel Molten Oxide Fuel Cell Concept
journal, April 2016

Belousov, V. V.; Fedorov, S. V.
Fuel Cells, Vol. 16, Issue 3
DOI: 10.1002/fuce.201600031

Next-Generation Electrochemical Energy Materials for Intermediate Temperature Molten Oxide Fuel Cells and Ion Transport Molten Oxide Membranes
journal, January 2017

Belousov, Valery V.
Accounts of Chemical Research, Vol. 50, Issue 2
DOI: 10.1021/acs.accounts.6b00473

${TeO}_{2}$ glass properties from first principles
journal, August 2008

Pietrucci, F.; Caravati, S.; Bernasconi, M.
Physical Review B, Vol. 78, Issue 6
DOI: 10.1103/PhysRevB.78.064203

Continuous Structural Transition in Glass-Forming Molten Titanate BaTi ₂ O ₅
journal, November 2016

Alderman, O. L. G.; Benmore, C. J.; Tamalonis, A.
The Journal of Physical Chemistry C, Vol. 120, Issue 47
DOI: 10.1021/acs.jpcc.6b08248

Borate melt structure: Temperature‐dependent B–O bond lengths and coordination numbers from high‐energy X‐ray diffraction
journal, March 2018

Alderman, Oliver L. G.; Benmore, Chris J.; Lin, Alex
Journal of the American Ceramic Society, Vol. 101, Issue 8
DOI: 10.1111/jace.15529

Laser hearth melt processing of ceramic materials
journal, February 1996

Richard Weber, J. K.; Felten, J. J.; Nordine, Paul C.
Review of Scientific Instruments, Vol. 67, Issue 2
DOI: 10.1063/1.1146631

The reduction of tellurium in binary glasses in the system TeO 2 -Sb 2 O 3
journal, November 2017

Machado, Tamires M.; Silva, Mauricio A. P.
Materials Chemistry and Physics, Vol. 201
DOI: 10.1016/j.matchemphys.2017.08.031

Alkali environments in tellurite glasses
journal, April 2015

Barney, Emma R.; Hannon, Alex C.; Holland, Diane
Journal of Non-Crystalline Solids, Vol. 414
DOI: 10.1016/j.jnoncrysol.2015.01.023

X-ray studies on the thermal expansion of tellurium dioxide
journal, March 1972

Krishna Rao, K. V.; Iyengar, Leela
Journal of Materials Science, Vol. 7, Issue 3
DOI: 10.1007/BF00555630

Dynamics and structure of TeO 2 polymorphs: model treatment of paratellurite and tellurite; Raman scattering evidence for new γ- and δ-phases
journal, April 2000

Mirgorodsky, A. P.; Merle-Méjean, T.; Champarnaud, J. -C.
Journal of Physics and Chemistry of Solids, Vol. 61, Issue 4
DOI: 10.1016/S0022-3697(99)00263-2

Redetermination of the γ -form of tellurium dioxide
journal, December 2017

Weil, Matthias
IUCrData, Vol. 2, Issue 12
DOI: 10.1107/S2414314617017576

Bonding and structure in network glasses
journal, November 2016

Hannon, Alex C.
Journal of Non-Crystalline Solids, Vol. 451
DOI: 10.1016/j.jnoncrysol.2016.04.035

Bond-valence parameters for solids
journal, April 1991

Brese, N. E.; O'Keeffe, M.
Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2
DOI: 10.1107/S0108768190011041

Similar Records in DOE PAGES and OSTI.GOV collections:

Structure of TeO₂ glass: Results from 2D ¹²⁵Te NMR spectroscopy

Journal Article Marple, Maxwell A. T. ; Jesuit, Martha ; Hung, Ivan ; ... - Journal of Non-Crystalline Solids

Despite its chemical simplicity, a definitive description of the structure of TeO₂ glass has remained elusive due to the complexity of the Te-O coordination environment. Here, in this work we probe the Te-O coordination environment in glassy TeO₂ using 2D ¹²⁵Te isotropic-anisotropic chemical shift correlation nuclear magnetic resonance (NMR) spectroscopy. The NMR results are consistent with the presence of two Te-O environments in this glass, characterized by their distinct set of ¹²⁵Te chemical shift parameters. The dominant environment (~89%) is a distorted trigonal bipyramidal TeO₄ unit, reminiscent of that observed in crystalline γ-TeO₂. A second, minor (~11%) component can bemore »« less
Cited by 23
https://doi.org/10.1016/j.jnoncrysol.2019.03.019

Full Text Available
Preparation and structure of BiCrTeO{sub 6}: A new compound in Bi–Cr–Te–O system. Thermal expansion studies of Cr{sub 2}TeO{sub 6}, Bi{sub 2}TeO{sub 6} and BiCrTeO{sub 6}

Journal Article Vats, Bal Govind ; Phatak, Rohan ; Krishnan, K. ; ... - Materials Research Bulletin

Graphical abstract: A new compound BiCrTeO{sub 6} in the Bi–Cr–Te–O system was prepared by solid state route and characterized by X-ray diffraction method. The crystal structure of BiCrTeO{sub 6} shows that there is one distinct site for bismuth (Bi) atom (pink color), one chromium rich (Cr/Te = 68/32) (blue/green color), one tellurium rich (Te/Cr = 68/32) sites (green/blue color), and one distinct site for oxygen (O) atom (red color) in the unit cell. All cations in this structure show an octahedral coordination with oxygen atoms at the corners. The thermogram (TG) of the compound in air shows that it ismore »« less
https://doi.org/10.1016/J.MATERRESBULL.2013.04.076
Structural studies of Bi ₂ O ₃ -Nb ₂ O ₅ -TeO ₂ glasses

Journal Article Wilding, Martin C. ; Delaizir, Gaelle ; Benmore, Chris J. ; ... - Journal of Non-Crystalline Solids

Bi₂O₃-Nb₂O₅-TeO₂ glasses show unusual annealing behavior with appearance of spherulites within the matrix glass structure for the Bi_0.5Nb_0.5Te₃O₈ composition. The textures resemble those found previously among polyamorphic Al₂O₃-Y₂O₃ glasses containing metastably co-existing high- and low-density phases produced during quenching. However the spherulites produced within the Bi₂O₃-Nb₂O₅-TeO₂ glass are crystalline and can be identified as an “anti-glass” phase related to β-Bi₂Te₄O₁₁. Here, we used high energy synchrotron X-ray diffraction data to study structures of binary and ternary glasses quenched from liquids within the Bi₂O₃-Nb₂O₅-TeO₂ system. These reveal a glassy network based on interconnected TeO₄ and TeO₃ units that is related tomore »« less
Cited by 12
https://doi.org/10.1016/j.jnoncrysol.2016.07.004

Full Text Available
Structural analysis of WO₃ -TeO₂ glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES

Journal Article Khanna, Atul ; Fábián, Margit ; Hirdesh, . ; ... - Journal of Non-Crystalline Solids

The structure of WO₃-TeO₂ glasses containing 15, 20 and 25 mol% WO₃ are studied by neutron diffraction (ND), high energy X-ray diffraction (XRD) and X-ray Absorption Near Edge spectroscopy (XANES). The short-range structural properties of glasses i.e. Te-O and W-O speciation, coordination number distributions, bond-lengths, and the O-Te-O, O-W-O and O-O-O bond angle distributions in the glass network are determined by the Reverse Monte Carlo (RMC) simulations of the ND and XRD data. RMC technique successfully determined all partial pair correlation functions and the coordination number distributions revealed that glass network consists predominantly of TeO₄ and WO₄ units with smallmore »« less
Cited by 13
https://doi.org/10.1016/j.jnoncrysol.2018.05.003

Full Text Available
Ba ₃ (Cr _0.97(1) Te _0.03(1) ) ₂ TeO ₉ : in Search of Jahn–Teller Distorted Cr(II) Oxide

Journal Article Li, Man-Rong ; Deng, Zheng ; Lapidus, Saul H. ; ... - Inorganic Chemistry

A novel 6H - type hexagonal perovskite Ba 3 (Cr 0.97(1) Te 0.03 (1 ) ) 2 TeO 9 was prepared at high pressure (6 GPa) and temperature ( 1 773 K). Both transmission electron microscopy and synchrotron powder x - ray diffraction data demonstrate that Ba 3 (Cr 0.97(1) Te 0.03(1) ) 2 TeO 9 crystallize s in P6 3 / mmc with face - shared (Cr 0.97(1) Te 0.03(1) )O 6 octahedral pairs interconnected with TeO 6 octahedra via corner - sharing. Structure analysis shows a mixed Cr 2+ /Cr 3+ valence state with ~ 10% Cr 2+more »« less
https://doi.org/10.1021/acs.inorgchem.6b01047

Similar Records

Title: Short-Range Disorder in TeO2 Melt and Glass

Abstract

Citation Formats

Synthesis, thermal and structural properties of pure TeO2 glass and zinc-tellurite glasses journal, February 2017

The Atomic Arrangement in Glass journal, October 1932

The structure of densified As2O3 glasses journal, June 2007

Terminal Oxygens in Amorphous TeO 2 journal, June 2013

Short-Range Structure of TeO 2 Glass journal, December 2017

Structure of TeO2 glass: Results from 2D 125Te NMR spectroscopy journal, June 2019

Glass-forming ability of TeO 2 and temperature induced changes on the structure of the glassy, supercooled, and molten states journal, April 2015

Atomistic simulations of TeO 2 -based glasses: interatomic potentials and molecular dynamics journal, January 2014

Structure of alkali tellurite glasses from neutron diffraction and molecular orbital calculations journal, January 2001

High Nonlinear Optical Properties in TeO 2 -Based Materials: Localized Hyperpolarisability Approach journal, March 2007

Glass Structure and Optical Nonlinearities in Thallium(I) Tellurium(IV) Oxide Glasses journal, September 1999

Liquid B 2 O 3 up to 1700 K: x-ray diffraction and boroxol ring dissolution journal, October 2015

TeO2 liquid phase: Viscosity measurements and evaluation of the thermal conductivity from crystal growth experiments journal, November 2008

A Novel Molten Oxide Fuel Cell Concept journal, April 2016

Next-Generation Electrochemical Energy Materials for Intermediate Temperature Molten Oxide Fuel Cells and Ion Transport Molten Oxide Membranes journal, January 2017

TeO 2 glass properties from first principles journal, August 2008

Continuous Structural Transition in Glass-Forming Molten Titanate BaTi 2 O 5 journal, November 2016

Borate melt structure: Temperature‐dependent B–O bond lengths and coordination numbers from high‐energy X‐ray diffraction journal, March 2018

Laser hearth melt processing of ceramic materials journal, February 1996

The reduction of tellurium in binary glasses in the system TeO 2 -Sb 2 O 3 journal, November 2017

Alkali environments in tellurite glasses journal, April 2015

X-ray studies on the thermal expansion of tellurium dioxide journal, March 1972

Dynamics and structure of TeO 2 polymorphs: model treatment of paratellurite and tellurite; Raman scattering evidence for new γ- and δ-phases journal, April 2000

Redetermination of the γ -form of tellurium dioxide journal, December 2017

Bonding and structure in network glasses journal, November 2016

Bond-valence parameters for solids journal, April 1991

Title: Short-Range Disorder in TeO₂ Melt and Glass

Synthesis, thermal and structural properties of pure TeO2 glass and zinc-tellurite glasses
journal, February 2017

The Atomic Arrangement in Glass
journal, October 1932

The structure of densified As2O3 glasses
journal, June 2007

Terminal Oxygens in Amorphous TeO ₂
journal, June 2013

Short-Range Structure of TeO ₂ Glass
journal, December 2017

Structure of TeO2 glass: Results from 2D 125Te NMR spectroscopy
journal, June 2019

Glass-forming ability of TeO ₂ and temperature induced changes on the structure of the glassy, supercooled, and molten states
journal, April 2015

Atomistic simulations of TeO ₂ -based glasses: interatomic potentials and molecular dynamics
journal, January 2014

Structure of alkali tellurite glasses from neutron diffraction and molecular orbital calculations
journal, January 2001

High Nonlinear Optical Properties in TeO ₂ -Based Materials: Localized Hyperpolarisability Approach
journal, March 2007

Glass Structure and Optical Nonlinearities in Thallium(I) Tellurium(IV) Oxide Glasses
journal, September 1999

Liquid B ₂ O ₃ up to 1700 K: x-ray diffraction and boroxol ring dissolution
journal, October 2015

TeO2 liquid phase: Viscosity measurements and evaluation of the thermal conductivity from crystal growth experiments
journal, November 2008

A Novel Molten Oxide Fuel Cell Concept
journal, April 2016

Next-Generation Electrochemical Energy Materials for Intermediate Temperature Molten Oxide Fuel Cells and Ion Transport Molten Oxide Membranes
journal, January 2017

${TeO}_{2}$ glass properties from first principles
journal, August 2008

Continuous Structural Transition in Glass-Forming Molten Titanate BaTi ₂ O ₅
journal, November 2016

Borate melt structure: Temperature‐dependent B–O bond lengths and coordination numbers from high‐energy X‐ray diffraction
journal, March 2018

Laser hearth melt processing of ceramic materials
journal, February 1996

The reduction of tellurium in binary glasses in the system TeO 2 -Sb 2 O 3
journal, November 2017

Alkali environments in tellurite glasses
journal, April 2015

X-ray studies on the thermal expansion of tellurium dioxide
journal, March 1972

Dynamics and structure of TeO 2 polymorphs: model treatment of paratellurite and tellurite; Raman scattering evidence for new γ- and δ-phases
journal, April 2000

Redetermination of the γ -form of tellurium dioxide
journal, December 2017

Bonding and structure in network glasses
journal, November 2016

Bond-valence parameters for solids
journal, April 1991